1-chloro-3-[(E)-1-phenylethylideneamino]thiourea

C9H10ClN3S — CID 119086903

IUPAC1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCl)c1ccccc1
InChIInChI=1S/C9H10ClN3S/c1-7(12-13-9(14)11-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,13,14)/b12-7+
InChIKeyGICYUXBPKVGVNE-KPKJPENVSA-N
MW227.72 g/mol
LogP2.03
Rot. Bonds2

About 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea

1-chloro-3-[(E)-1-phenylethylideneamino]thiourea (PubChem CID 119086903) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea.

Molecular Properties

Compound Name1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
PubChem CID119086903
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCl)c1ccccc1
InChIInChI=1S/C9H10ClN3S/c1-7(12-13-9(14)11-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,13,14)/b12-7+
InChIKeyGICYUXBPKVGVNE-KPKJPENVSA-N
XLogP2.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
(1-phenylethylideneamino)thiourea
CID 912962
bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
1,2,3-tris(1-phenylethylideneamino)guanidine
CID 5226187
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea?
The IUPAC name of 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea (CID 119086903) is 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea.
What is the SMILES notation for 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea?
The canonical SMILES for 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea is C/C(=N\NC(=S)NCl)c1ccccc1.
What is the InChIKey of 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea?
The InChIKey is GICYUXBPKVGVNE-KPKJPENVSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-7(12-13-9(14)11-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,13,14)/b12-7+.
What are the key properties of 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea?
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea has a molecular weight of 227.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-1-phenylethylideneamino]thiourea is sourced from PubChem (CID 119086903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).